| CAS Number | 918825-10-2 |
| Catalog Number | AG006B98(AGN-PC-00GRRP) |
| Chemical Name | 3-(N-Boc-amino)-1-propanesulfonic acid |
| IUPAC Name | 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfonic acid |
| InChI | InChI=1S/C8H17NO5S/c1-8(2,3)14-7(10)9-5-4-6-15(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13) |
| InChI Key | XUOPCLRTJSMNFU-UHFFFAOYSA-N |
| MDL Number | MFCD09037856 |
| Molecular Formula | C8H17NO5S |
| Molecular Weight | 239.2893 |
| SMILES | CC(OC(NCCCS(O)(=O)=O)=O)(C)C |
| Synonyms | 3-(N-Boc-amino)-1-propanesulfonic acid,
918825-10-2,
3-((tert-Butoxycarbonyl)amino)propane-1-sulfonic acid,
1-Propanesulfonic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-,
SCHEMBL917886,
CTK3H5661,
DTXSID10473584,
AB2681,
MFCD09037856,
ZINC36457047,
AS-44649,
3- -1-PROPANESULFONICACID,
CID11817283,
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfonic Acid,
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| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.286g/mol |
| Monoisotopic Mass | 239.083g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number